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Here, we address this challenge using melamine cyanurate (MCA), whose supramolecular construction exposes coordinatively saturated terminations of melamine and cyanuric acid (CA) subunits that are interfacially inert yet accessible for functionalization using molecular recognition. Under mild aqueous conditions, a Au-bound thiol-functionalized CA derivative uniformly disperses onto the edges of MCA sheets via complementary hydrogen-bond donor\u2013acceptor pairs, as shown by X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), and density functional theory (DFT). Thermal treatment yields 2.5 \u00b1 0.5 nm, monodisperse (dispersity index = 1.1), ligand-free Au0 NPs. MCA\u2019s inertness at both NP-support and reactant-pool-support interfaces is established by XPS and the Au-catalyzed aerobic oxidative dehydrogenation of N-methyl-4-piperidinone, respectively, and benchmarked against conventional supports (graphite, silica, P25 TiO2), with and without capping ligands. The interfacial inertness of MCA, together with the bare, uniform NPs afforded by the recognition-based synthesis, enables quantitative decoupling of support and ligand contributions to reactivity, revealing that carbonaceous deposit formation and overoxidation are direct consequences of support functionality, rather than intrinsic to the Au0 active site. Free of both contributions, Au NPs on MCA achieve 100% selectivity to the target enaminone and 90% yield, versus &amp;lt;70% on conventional supported catalysts. More broadly, by resolving the usual trade-off between support inertness and ligand-free NP functionalization, this strategy, rooted in supramolecular principles, expands the design space of noninterfering supports for metal NP catalysts.<\/jats:p>","DOI":"10.1021\/acs.chemmater.6c01997","type":"journal-article","created":{"date-parts":[[2026,9,28]],"date-time":"2026-09-28T06:02:14Z","timestamp":1790575334000},"page":"10282-10297","source":"Crossref","is-referenced-by-count":0,"title":["Molecular\nRecognition Affords Ligand-Free Au Nanoparticle\nCatalysts on an Interfacially Inert Supramolecular Support"],"prefix":"10.1021","volume":"38","author":[{"given":"Kushaan","family":"Bahl","sequence":"first","affiliation":[{"name":"Princeton University , , , ,","place":["Princeton, New Jersey, United States, 08544"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gerald Siu Hang","family":"Poon Ho","sequence":"additional","affiliation":[{"name":"Johns Hopkins University , , , ,","place":["Baltimore, Maryland, United States, 21218"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2626-8908","authenticated-orcid":true,"given":"Brandon C.","family":"Bukowski","sequence":"additional","affiliation":[{"name":"Johns Hopkins University , , , ,","place":["Baltimore, Maryland, United States, 21218"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7002-4257","authenticated-orcid":true,"given":"Marcella","family":"Lusardi","sequence":"additional","affiliation":[{"name":"Princeton University , , , ,","place":["Princeton, New Jersey, United States, 08544"]},{"name":"Princeton University , , , ,","place":["Princeton, New Jersey, United States, 08544"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,28]]},"reference":[{"issue":"2","key":"2026101406324214700_cit1","doi-asserted-by":"publisher","first-page":"481","DOI":"10.1039\/B802654H","article-title":"Supported\nMetal Nanoparticles on Porous Materials. 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Chem.\nSoc."},{"issue":"8","key":"2026101406324214700_cit94","doi-asserted-by":"publisher","first-page":"2187","DOI":"10.1002\/asia.201402238","article-title":"A Comparative\nStudy of Size Effects in the Au-Catalyzed Oxidative and Non-Oxidative\nDehydrogenation of Benzyl Alcohol","volume":"9","author":"Chen","year":"2014","journal-title":"Chem. - Asian\nJ."},{"issue":"18","key":"2026101406324214700_cit95","doi-asserted-by":"publisher","first-page":"11607","DOI":"10.1021\/acscatal.1c02820","article-title":"Influence of Stabilizers on the Performance of Au\/TiO2\nCatalysts for CO Oxidation","volume":"11","author":"Yang","year":"2021","journal-title":"ACS Catal."},{"key":"2026101406324214700_cit96","doi-asserted-by":"publisher","first-page":"4811","DOI":"10.1021\/la00012a037","article-title":"Infrared Spectroscopy Study of the Adsorption of Carbonyl\nCompounds on Severely Outgassed Silica: Spectroscopic and Thermodynamic\nResults","volume":"11","author":"Allian","year":"1995","journal-title":"Langmuir"},{"key":"2026101406324214700_cit97","doi-asserted-by":"publisher","first-page":"199","DOI":"10.1016\/S1381-1169(98)00231-3","article-title":"Studies\nof the Adsorption of Acetaldehyde,\nMethyl Acetate, Ethyl Acetate, and Methyl Trifluoroacetate on Silica","volume":"140","author":"Natal-Santiago","year":"1999","journal-title":"J. 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